2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate

C21H25NO6S — CID 7699653

IUPAC2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H25NO6S/c1-2-26-18-8-10-19(11-9-18)27-14-15-28-21(23)17-6-5-7-20(16-17)29(24,25)22-12-3-4-13-22/h5-11,16H,2-4,12-15H2,1H3
InChIKeyYRQZNEOQSMECHO-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.11
Rot. Bonds9

About 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate

2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 7699653) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID7699653
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H25NO6S/c1-2-26-18-8-10-19(11-9-18)27-14-15-28-21(23)17-6-5-7-20(16-17)29(24,25)22-12-3-4-13-22/h5-11,16H,2-4,12-15H2,1H3
InChIKeyYRQZNEOQSMECHO-UHFFFAOYSA-N
XLogP3.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(4-ethoxybenzoyl)-3-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 27620051
2-(4-ethoxyphenoxy)ethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 4316731
2-(4-fluorophenoxy)ethyl 3-morpholin-4-ylsulfonylbenzoate
CID 7699330
2-phenylethyl 3-piperidin-1-ylsulfonylbenzoate
CID 55334950
3-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53285754
[2-(dimethylamino)-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 7981280
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
[2-(ethylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511017
2-(4-ethoxyphenoxy)ethyl 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753630
2-(3-methylphenoxy)ethyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553590
(5-acetyl-2-ethoxyphenyl)methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2628454
2-(4-chlorophenoxy)ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 26462444

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 7699653) is 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is CCOc1ccc(OCCOC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is YRQZNEOQSMECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-2-26-18-8-10-19(11-9-18)27-14-15-28-21(23)17-6-5-7-20(16-17)29(24,25)22-12-3-4-13-22/h5-11,16H,2-4,12-15H2,1H3.
What are the key properties of 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 419.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenoxy)ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 7699653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).